Analysis 1.2

Analysis 1.2 - Looking at a big picture in large-scale...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Looking at a “big picture” in large-scale simulations Simulation of Laser Ablation L. V. Zhigilei, Appl. Phys. A 76 , 339-350, 2003. http://www.faculty.virginia.edu/CompMat/ablation/animations/ Crack propagation in Graphine, A. Omeltchenko, J. Yu, R. K. Kalia, and P. Vashishta, Phys. Rev. Lett. 78 , 2148–2151, 1997.
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Energy calculation Total energy per atom ∑∑ => = = = N 1 i N i j j i N 1 i i |) ) t ( r ) t ( r (| U N 1 ) t ( P N 1 ) t ( P r r for two-body interactions Kinetic energy per atom is usually computed within the integrator = = N 1 i 2 i i ) t ( v m N 2 1 ) t ( K ) t ( K ) t ( P ) t ( E + = Temperature . Equipartition of energy: the average energy of every quadratic term in the energy expression for classical system has the same value, ½ kT. For a simple 3D one-component system we have T k 2 3 K(t) B Potential energy per atom is usually computed together with forces ( implemented in F-pair.f & Temper.f
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.

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Analysis 1.2 - Looking at a big picture in large-scale...

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